(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one

C23H30N4O2 — CID 92556074

IUPAC(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](c3ncc4c(n3)CCNC4)C2)c(C)c1
InChIInChI=1S/C23H30N4O2/c1-15-6-7-21(16(2)11-15)29-17(3)23(28)27-10-4-5-18(14-27)22-25-13-19-12-24-9-8-20(19)26-22/h6-7,11,13,17-18,24H,4-5,8-10,12,14H2,1-3H3/t17-,18+/m0/s1
InChIKeyAXCJTLDZKQPVEQ-ZWKOTPCHSA-N
MW394.52 g/mol
LogP2.91
Rot. Bonds4

About (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one

(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 92556074) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
PubChem CID92556074
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](c3ncc4c(n3)CCNC4)C2)c(C)c1
InChIInChI=1S/C23H30N4O2/c1-15-6-7-21(16(2)11-15)29-17(3)23(28)27-10-4-5-18(14-27)22-25-13-19-12-24-9-8-20(19)26-22/h6-7,11,13,17-18,24H,4-5,8-10,12,14H2,1-3H3/t17-,18+/m0/s1
InChIKeyAXCJTLDZKQPVEQ-ZWKOTPCHSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one (CID 92556074) is (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one is Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](c3ncc4c(n3)CCNC4)C2)c(C)c1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is AXCJTLDZKQPVEQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15-6-7-21(16(2)11-15)29-17(3)23(28)27-10-4-5-18(14-27)22-25-13-19-12-24-9-8-20(19)26-22/h6-7,11,13,17-18,24H,4-5,8-10,12,14H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one?
(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92556074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).